2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride

C23H34ClNS2 — CID 117068980

IUPAC2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride
SMILESCCCCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1.Cl
InChIInChI=1S/C23H33NS2.ClH/c1-4-5-6-10-18-25-22-15-13-21(14-16-22)23(26-19-17-24(2)3)20-11-8-7-9-12-20;/h7-9,11-16,23H,4-6,10,17-19H2,1-3H3;1H
InChIKeyGJSFDGAUAWIESX-UHFFFAOYSA-N
MW424.12 g/mol
LogP7.16
Rot. Bonds12

About 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride

2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride (PubChem CID 117068980) has the molecular formula C23H34ClNS2 and a molecular weight of 424.12 g/mol. Its IUPAC name is 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride
PubChem CID117068980
Molecular FormulaC23H34ClNS2
Molecular Weight424.12 g/mol
Exact Mass423.18
IUPAC Name2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride
SMILESCCCCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1.Cl
InChIInChI=1S/C23H33NS2.ClH/c1-4-5-6-10-18-25-22-15-13-21(14-16-22)23(26-19-17-24(2)3)20-11-8-7-9-12-20;/h7-9,11-16,23H,4-6,10,17-19H2,1-3H3;1H
InChIKeyGJSFDGAUAWIESX-UHFFFAOYSA-N
XLogP7.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.12
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
CID 76959959
2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
CID 3028321
2-benzhydrylsulfanyl-N,N-dimethylethanamine
CID 3028320
4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine
CID 154362677
nickel;octylsulfanylbenzene
CID 157277722
2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 174806038
N,N-dimethyl-2-(4-pentylsulfanylphenoxy)ethanamine
CID 122580335
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene
CID 121386970

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride (CID 117068980) is 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride is CCCCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1.Cl.
What is the InChIKey of 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
The InChIKey is GJSFDGAUAWIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NS2.ClH/c1-4-5-6-10-18-25-22-15-13-21(14-16-22)23(26-19-17-24(2)3)20-11-8-7-9-12-20;/h7-9,11-16,23H,4-6,10,17-19H2,1-3H3;1H.
What are the key properties of 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride has a molecular weight of 424.12 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 117068980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).